N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide

C21H33N5O4S — CID 55465671

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide (PubChem CID 55465671) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
• PubChem CID: 55465671
• Molecular Formula: C21H33N5O4S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.23
• IUPAC Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
• SMILES: Cc1cc(NC(=O)CN2CCC(C(=O)N3CCCCC3)CC2)n(C2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C21H33N5O4S/c1-16-13-19(26(23-16)18-7-12-31(29,30)15-18)22-20(27)14-24-10-5-17(6-11-24)21(28)25-8-3-2-4-9-25/h13,17-18H,2-12,14-15H2,1H3,(H,22,27)
• InChIKey: AKPRGAWPYPPSMB-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide?

The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide (CID 55465671) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCC(C(=O)N3CCCCC3)CC2)n(C2CCS(=O)(=O)C2)n1.

What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide?

The InChIKey is AKPRGAWPYPPSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-16-13-19(26(23-16)18-7-12-31(29,30)15-18)22-20(27)14-24-10-5-17(6-11-24)21(28)25-8-3-2-4-9-25/h13,17-18H,2-12,14-15H2,1H3,(H,22,27).

What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide?

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide has a molecular weight of 451.59 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 55465671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).